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Chemical ID: 5586716

Chemical ID:

5586716

Name [?]:

ethyl 2-[2-(indolin-1-ylcarbonylmethylsulfanyl)thiazol-4-yl]acetate

SMILES [?]:

CCOC(=O)Cc1csc(n1)SCC(=O)N2CCc3c2cccc3

InChi [?]:

InChI=1/C17H18N2O3S2/c1-2-22-16(21)9-13-10-23-17(18-13)24-11-15(20)19-8-7-12-5-3-4-6-14(12)19/h3-6,10H,2,7-9,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,23,22,24,21,18,17,6,8,13,19,7,20,14,4,10,11,16,15,5,3,9,12/rA:24nCCOCOCCCSCNSCCONCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;s7d10;s10;s12;s13;d14;s14;s16;s17;s18;s16s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂O₃S₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.76053
Area:	568.271
Solvation:	-4.44625
Coulombic:	-38.2677

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	362.469
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	1.93
LogP (Chemaxon):	2.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value